============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 16 0.900 124.869 11.141-134.643 -99.200 -91.000 PHE 17 1.000 120.249 11.635-129.844 -99.200 -91.000 TYR 18 0.840 128.251 9.498-130.443 -99.200 -91.000 PHE 36 1.000 132.110 10.246-137.548 -99.200 -91.000 HIS 43 0.900 136.002 12.231-134.803 -99.200 -91.000 TYR 46 0.840 128.430 14.733-131.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qov11 GLY 3 HA2 0.00 0.01 0.23 -0.51 4.01 3.74 2qov11 GLY 3 HA3 0.00 -0.03 0.20 -0.51 4.01 3.67 2qov11 ILE 4 H 0.00 0.15 0.04 -0.55 8.25 7.89 2qov11 ILE 4 HA 0.00 -0.01 0.34 -0.75 4.18 3.75 2qov11 ILE 4 HB 0.00 -0.07 0.10 -0.04 1.89 1.88 2qov11 ILE 4 HG12 0.00 0.42 0.06 -0.04 1.49 1.93 2qov11 ILE 4 HG13 0.00 -0.10 -0.36 -0.04 1.21 0.71 2qov11 ILE 4 HG23 0.00 0.02 -0.26 -0.04 0.93 0.64 2qov11 ILE 4 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 2qov11 ARG 5 H 0.00 0.40 -1.22 -0.55 8.46 7.10 2qov11 ARG 5 HA 0.00 0.18 0.76 -0.75 4.34 4.53 2qov11 ARG 5 HB2 0.00 -0.06 0.14 -0.04 1.90 1.94 2qov11 ARG 5 HB3 0.00 -0.10 0.07 -0.04 1.80 1.73 2qov11 ARG 5 HG2 0.00 0.29 0.14 -0.04 1.67 2.06 2qov11 ARG 5 HG3 0.00 -0.05 0.05 -0.04 1.67 1.64 2qov11 ARG 5 HD2 0.00 0.00 -0.13 -0.04 3.22 3.06 2qov11 ARG 5 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 2qov11 GLU 6 H 0.00 0.19 0.34 -0.55 8.60 8.59 2qov11 GLU 6 HA 0.01 0.05 0.46 -0.75 4.29 4.05 2qov11 GLU 6 HB2 0.01 -0.09 0.07 -0.04 2.09 2.04 2qov11 GLU 6 HB3 0.01 0.02 -0.11 -0.04 1.99 1.87 2qov11 GLU 6 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 2qov11 GLU 6 HG3 0.00 0.02 -0.05 -0.04 2.34 2.27 2qov11 LYS 7 H 0.01 0.13 0.11 -0.55 8.42 8.11 2qov11 LYS 7 HA 0.02 0.08 0.64 -0.75 4.32 4.31 2qov11 LYS 7 HB2 0.02 -0.04 0.21 -0.04 1.87 2.02 2qov11 LYS 7 HB3 0.03 0.05 0.04 -0.04 1.79 1.87 2qov11 LYS 7 HG2 0.01 0.04 -0.05 -0.04 1.46 1.42 2qov11 LYS 7 HG3 0.01 -0.03 0.08 -0.04 1.46 1.48 2qov11 LYS 7 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 2qov11 LYS 7 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2qov11 LYS 7 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2qov11 LYS 7 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 2qov11 ILE 8 H 0.02 0.22 0.11 -0.55 8.25 8.05 2qov11 ILE 8 HA 0.02 -0.02 0.43 -0.75 4.18 3.86 2qov11 ILE 8 HB 0.02 0.04 -0.12 -0.04 1.89 1.79 2qov11 ILE 8 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.40 2qov11 ILE 8 HG13 0.02 -0.10 0.03 -0.04 1.21 1.11 2qov11 ILE 8 HG23 0.03 0.03 -0.25 -0.04 0.93 0.70 2qov11 ILE 8 HD13 0.02 0.08 0.09 -0.04 0.88 1.02 2qov11 LYS 9 H 0.04 0.12 0.16 -0.55 8.42 8.19 2qov11 LYS 9 HA 0.13 0.13 1.10 -0.75 4.32 4.93 2qov11 LYS 9 HB2 0.15 0.04 0.02 -0.04 1.87 2.04 2qov11 LYS 9 HB3 0.08 0.01 -0.07 -0.04 1.79 1.77 2qov11 LYS 9 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.42 2qov11 LYS 9 HG3 -0.08 -0.02 -0.02 -0.04 1.46 1.29 2qov11 LYS 9 HD2 -0.00 0.05 0.03 -0.04 1.69 1.73 2qov11 LYS 9 HD3 0.02 -0.11 0.20 -0.04 1.68 1.75 2qov11 LYS 9 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2qov11 LYS 9 HE3 -0.04 0.02 0.00 -0.04 2.99 2.93 2qov11 LEU 10 H 0.15 0.61 0.32 -0.55 8.37 8.91 2qov11 LEU 10 HA 0.12 0.67 1.04 -0.75 4.35 5.42 2qov11 LEU 10 HB2 0.07 -0.13 0.09 -0.04 1.64 1.63 2qov11 LEU 10 HB3 0.17 -0.11 -0.08 -0.04 1.64 1.57 2qov11 LEU 10 HG 0.07 0.16 -0.18 -0.04 1.64 1.65 2qov11 LEU 10 HD13 0.04 0.02 -0.30 -0.04 0.93 0.65 2qov11 LEU 10 HD23 -0.04 -0.05 -0.17 -0.04 0.89 0.59 2qov11 VAL 11 H 0.15 0.44 0.18 -0.55 8.24 8.46 2qov11 VAL 11 HA 0.23 0.15 0.92 -0.75 4.13 4.68 2qov11 VAL 11 HB 0.04 -0.10 -0.07 -0.04 2.12 1.95 2qov11 VAL 11 HG13 0.00 0.06 -0.09 -0.04 0.97 0.91 2qov11 VAL 11 HG23 -0.02 0.03 -0.11 -0.04 0.95 0.82 2qov11 SER 12 H 0.10 0.41 0.17 -0.55 8.46 8.60 2qov11 SER 12 HA -0.92 0.02 0.59 -0.75 4.49 3.42 2qov11 SER 12 HB2 -0.22 -0.08 -0.04 -0.04 3.95 3.56 2qov11 SER 12 HB3 -0.03 0.34 0.09 -0.04 3.93 4.29 2qov11 SER 13 H -0.28 0.59 0.35 -0.55 8.46 8.58 2qov11 SER 13 HA -0.06 0.02 0.31 -0.75 4.49 4.01 2qov11 SER 13 HB2 -0.05 -0.02 0.05 -0.04 3.95 3.89 2qov11 SER 13 HB3 -0.06 -0.06 0.03 -0.04 3.93 3.79 2qov11 ALA 14 H -0.16 -0.11 -0.58 -0.55 8.40 7.00 2qov11 ALA 14 HA -0.04 0.03 0.36 -0.75 4.34 3.94 2qov11 ALA 14 HB3 -0.06 -0.04 0.03 -0.04 1.41 1.30 2qov11 GLY 15 H -0.02 0.03 0.15 -0.55 8.43 8.03 2qov11 GLY 15 HA2 -0.02 0.16 0.44 -0.51 4.01 4.08 2qov11 GLY 15 HA3 -0.01 -0.05 0.33 -0.51 4.01 3.76 2qov11 THR 16 H -0.01 -0.10 -0.14 -0.55 8.28 7.48 2qov11 THR 16 HA 0.01 0.02 0.32 -0.75 4.39 3.98 2qov11 THR 16 HB -0.00 0.03 0.05 -0.04 4.32 4.36 2qov11 THR 16 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.08 2qov11 GLY 17 H 0.04 0.03 0.18 -0.55 8.43 8.14 2qov11 GLY 17 HA2 0.03 0.25 0.64 -0.51 4.01 4.43 2qov11 GLY 17 HA3 0.04 -0.03 0.35 -0.51 4.01 3.86 2qov11 HIS 18 H 0.15 -0.12 -0.11 -0.55 8.41 7.79 2qov11 HIS 18 HA 0.13 0.06 0.42 -0.75 4.63 4.49 2qov11 HIS 18 HB2 -0.05 -0.03 0.12 -0.04 3.26 3.27 2qov11 HIS 18 HB3 -0.03 -0.09 0.04 -0.04 3.20 3.08 2qov11 HIS 18 HD2 -0.26 -0.01 0.14 -0.04 6.97 6.80 2qov11 HIS 18 HE1 -0.60 0.23 0.17 -0.04 7.75 7.51 2qov11 PHE 19 H -0.74 0.17 0.24 -0.55 8.34 7.46 2qov11 PHE 19 HA -0.11 0.03 0.65 -0.75 4.62 4.43 2qov11 PHE 19 HB2 -0.05 0.42 0.30 -0.04 3.15 3.78 2qov11 PHE 19 HB3 -0.06 0.06 -0.10 -0.04 3.06 2.91 2qov11 PHE 19 HD2 -0.07 0.09 -0.07 -0.04 7.28 7.19 2qov11 PHE 19 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.22 2qov11 PHE 19 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.18 2qov11 TYR 20 H 0.13 1.00 0.41 -0.55 8.29 9.27 2qov11 TYR 20 HA -0.38 0.12 0.91 -0.75 4.56 4.46 2qov11 TYR 20 HB2 -0.51 -0.02 0.00 -0.04 3.06 2.49 2qov11 TYR 20 HB3 -0.23 0.03 -0.06 -0.04 2.98 2.68 2qov11 TYR 20 HD2 -0.79 -0.05 0.02 -0.04 7.15 6.29 2qov11 TYR 20 HE2 -0.12 -0.12 0.11 -0.04 6.85 6.68 2qov11 THR 21 H 0.07 0.19 0.21 -0.55 8.28 8.20 2qov11 THR 21 HA 0.11 0.23 1.19 -0.75 4.39 5.16 2qov11 THR 21 HB 0.09 -0.02 -0.04 -0.04 4.32 4.31 2qov11 THR 21 HG23 -0.01 -0.02 0.04 -0.04 1.22 1.20 2qov11 THR 22 H 0.04 0.79 0.30 -0.55 8.28 8.86 2qov11 THR 22 HA 0.00 0.03 0.53 -0.75 4.39 4.20 2qov11 THR 22 HB -0.04 0.06 -0.08 -0.04 4.32 4.23 2qov11 THR 22 HG23 -0.01 0.01 -0.24 -0.04 1.22 0.94 2qov11 THR 23 H -0.00 0.06 0.13 -0.55 8.28 7.92 2qov11 THR 23 HA 0.01 0.11 0.65 -0.75 4.39 4.41 2qov11 THR 23 HB 0.00 0.02 0.09 -0.04 4.32 4.39 2qov11 THR 23 HG23 0.00 -0.00 0.02 -0.04 1.22 1.19 2qov11 LYS 24 H 0.01 0.33 0.21 -0.55 8.42 8.41 2qov11 LYS 24 HA 0.00 0.05 0.37 -0.75 4.32 3.99 2qov11 LYS 24 HB2 0.01 0.22 -0.16 -0.04 1.87 1.90 2qov11 LYS 24 HB3 0.01 -0.09 -0.09 -0.04 1.79 1.58 2qov11 LYS 24 HG2 0.01 0.20 -0.10 -0.04 1.46 1.53 2qov11 LYS 24 HG3 0.01 -0.28 0.09 -0.04 1.46 1.24 2qov11 LYS 24 HD2 0.01 0.07 -0.01 -0.04 1.69 1.72 2qov11 LYS 24 HD3 0.01 -0.21 -0.21 -0.04 1.68 1.24 2qov11 LYS 24 HE2 0.01 -0.08 -0.04 -0.04 2.99 2.84 2qov11 LYS 24 HE3 0.01 0.32 -0.11 -0.04 2.99 3.17 2qov11 ASN 25 H 0.00 0.27 0.02 -0.55 8.53 8.28 2qov11 ASN 25 HA 0.00 0.23 0.98 -0.75 4.76 5.22 2qov11 ASN 25 HB2 0.00 0.05 -0.09 -0.04 2.88 2.81 2qov11 ASN 25 HB3 0.00 0.05 0.12 -0.04 2.79 2.91 2qov11 ASN 25 HD21 0.00 0.04 -0.03 -0.04 7.03 7.00 2qov11 ASN 25 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 2qov11 LYS 26 H 0.00 0.19 -0.09 -0.55 8.42 7.97 2qov11 LYS 26 HA 0.00 0.29 0.14 -0.75 4.32 4.00 2qov11 LYS 26 HB2 0.00 0.06 0.07 -0.04 1.87 1.96 2qov11 LYS 26 HB3 0.00 -0.04 0.06 -0.04 1.79 1.78 2qov11 LYS 26 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.37 2qov11 LYS 26 HG3 0.00 0.03 -0.28 -0.04 1.46 1.17 2qov11 LYS 26 HD2 0.00 -0.02 0.02 -0.04 1.69 1.64 2qov11 LYS 26 HD3 0.00 -0.08 0.05 -0.04 1.68 1.62 2qov11 LYS 26 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2qov11 LYS 26 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2qov11 ARG 27 H 0.00 0.06 -0.48 -0.55 8.46 7.50 2qov11 ARG 27 HA 0.00 0.04 0.34 -0.75 4.34 3.96 2qov11 ARG 27 HB2 0.00 0.01 -0.01 -0.04 1.90 1.86 2qov11 ARG 27 HB3 0.00 0.02 0.03 -0.04 1.80 1.81 2qov11 ARG 27 HG2 0.00 -0.08 0.08 -0.04 1.67 1.63 2qov11 ARG 27 HG3 0.00 0.05 0.07 -0.04 1.67 1.75 2qov11 ARG 27 HD2 0.00 -0.01 0.02 -0.04 3.22 3.20 2qov11 ARG 27 HD3 0.00 -0.00 0.04 -0.04 3.22 3.22 2qov11 THR 28 H 0.00 0.60 -0.18 -0.55 8.28 8.15 2qov11 THR 28 HA 0.00 0.20 0.96 -0.75 4.39 4.80 2qov11 THR 28 HB 0.00 -0.02 0.16 -0.04 4.32 4.42 2qov11 THR 28 HG23 0.00 -0.01 -0.17 -0.04 1.22 1.00 2qov11 LYS 29 H 0.00 0.24 -0.17 -0.55 8.42 7.94 2qov11 LYS 29 HA 0.00 0.11 0.69 -0.75 4.32 4.38 2qov11 LYS 29 HB2 0.00 -0.07 -0.05 -0.04 1.87 1.71 2qov11 LYS 29 HB3 0.00 0.00 0.10 -0.04 1.79 1.86 2qov11 LYS 29 HG2 0.00 -0.02 -0.49 -0.04 1.46 0.91 2qov11 LYS 29 HG3 0.00 -0.07 -0.06 -0.04 1.46 1.30 2qov11 LYS 29 HD2 0.00 0.22 0.29 -0.04 1.69 2.16 2qov11 LYS 29 HD3 0.00 -0.05 0.03 -0.04 1.68 1.63 2qov11 LYS 29 HE2 0.00 -0.05 0.04 -0.04 2.99 2.95 2qov11 LYS 29 HE3 0.00 -0.02 0.03 -0.04 2.99 2.97 2qov11 PRO 30 HA 0.00 0.02 0.45 -0.51 4.44 4.40 2qov11 PRO 30 HB2 0.00 -0.01 -0.00 -0.04 2.28 2.23 2qov11 PRO 30 HB3 0.00 -0.01 0.09 -0.04 2.02 2.07 2qov11 PRO 30 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 2qov11 PRO 30 HG3 0.00 0.19 0.04 -0.04 2.03 2.23 2qov11 PRO 30 HD2 0.00 0.08 0.04 -0.04 3.68 3.76 2qov11 PRO 30 HD3 0.00 0.12 -0.26 -0.04 3.65 3.47 2qov11 GLU 31 H 0.01 0.06 -0.40 -0.55 8.60 7.72 2qov11 GLU 31 HA 0.01 -0.03 0.37 -0.75 4.29 3.88 2qov11 GLU 31 HB2 0.01 0.05 -0.12 -0.04 2.09 1.98 2qov11 GLU 31 HB3 0.01 -0.00 0.02 -0.04 1.99 1.98 2qov11 GLU 31 HG2 0.01 0.02 -0.07 -0.04 2.34 2.26 2qov11 GLU 31 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 2qov11 LYS 32 H 0.01 0.05 0.21 -0.55 8.42 8.14 2qov11 LYS 32 HA 0.01 0.35 0.51 -0.75 4.32 4.44 2qov11 LYS 32 HB2 0.01 -0.03 0.21 -0.04 1.87 2.02 2qov11 LYS 32 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 2qov11 LYS 32 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 2qov11 LYS 32 HG3 0.01 -0.27 -0.02 -0.04 1.46 1.15 2qov11 LYS 32 HD2 0.01 0.11 -0.07 -0.04 1.69 1.70 2qov11 LYS 32 HD3 0.01 0.03 0.05 -0.04 1.68 1.73 2qov11 LYS 32 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2qov11 LYS 32 HE3 0.01 -0.15 -0.14 -0.04 2.99 2.67 2qov11 LEU 33 H 0.02 0.54 0.40 -0.55 8.37 8.77 2qov11 LEU 33 HA 0.02 -0.01 0.35 -0.75 4.35 3.96 2qov11 LEU 33 HB2 0.01 0.06 0.08 -0.04 1.64 1.75 2qov11 LEU 33 HB3 0.02 -0.07 0.03 -0.04 1.64 1.58 2qov11 LEU 33 HG 0.02 -0.02 -0.41 -0.04 1.64 1.20 2qov11 LEU 33 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2qov11 LEU 33 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.73 2qov11 GLU 34 H 0.03 0.29 0.20 -0.55 8.60 8.58 2qov11 GLU 34 HA 0.06 0.34 0.89 -0.75 4.29 4.83 2qov11 GLU 34 HB2 0.03 -0.02 0.04 -0.04 2.09 2.10 2qov11 GLU 34 HB3 0.04 -0.08 0.02 -0.04 1.99 1.93 2qov11 GLU 34 HG2 0.03 -0.04 -0.28 -0.04 2.34 2.01 2qov11 GLU 34 HG3 0.02 0.32 -0.21 -0.04 2.34 2.44 2qov11 LEU 35 H 0.09 0.16 0.32 -0.55 8.37 8.39 2qov11 LEU 35 HA 0.04 0.14 0.67 -0.75 4.35 4.45 2qov11 LEU 35 HB2 0.02 0.02 0.11 -0.04 1.64 1.75 2qov11 LEU 35 HB3 0.02 0.02 -0.34 -0.04 1.64 1.30 2qov11 LEU 35 HG 0.01 0.12 -0.37 -0.04 1.64 1.36 2qov11 LEU 35 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 2qov11 LEU 35 HD23 0.04 -0.06 -0.12 -0.04 0.89 0.71 2qov11 LYS 36 H 0.15 -0.11 0.29 -0.55 8.42 8.20 2qov11 LYS 36 HA 0.23 -0.15 0.55 -0.75 4.32 4.20 2qov11 LYS 36 HB2 0.09 -0.18 -0.09 -0.04 1.87 1.64 2qov11 LYS 36 HB3 0.10 0.32 0.01 -0.04 1.79 2.17 2qov11 LYS 36 HG2 0.17 0.06 -0.32 -0.04 1.46 1.32 2qov11 LYS 36 HG3 0.15 0.22 -0.81 -0.04 1.46 0.97 2qov11 LYS 36 HD2 0.12 0.36 -0.06 -0.04 1.69 2.08 2qov11 LYS 36 HD3 0.08 -0.16 -0.13 -0.04 1.68 1.42 2qov11 LYS 36 HE2 0.08 -0.06 -0.02 -0.04 2.99 2.95 2qov11 LYS 36 HE3 0.08 0.01 -0.03 -0.04 2.99 3.02 2qov11 LYS 37 H 0.76 0.11 -0.06 -0.55 8.42 8.68 2qov11 LYS 37 HA 0.03 0.25 0.79 -0.75 4.32 4.63 2qov11 LYS 37 HB2 -0.29 -0.02 0.08 -0.04 1.87 1.60 2qov11 LYS 37 HB3 -0.24 0.02 0.12 -0.04 1.79 1.65 2qov11 LYS 37 HG2 -0.15 0.15 -0.23 -0.04 1.46 1.18 2qov11 LYS 37 HG3 -0.11 -0.13 -0.34 -0.04 1.46 0.84 2qov11 LYS 37 HD2 -0.38 0.02 -0.13 -0.04 1.69 1.16 2qov11 LYS 37 HD3 -1.01 -0.02 -0.07 -0.04 1.68 0.54 2qov11 LYS 37 HE2 -1.01 -0.01 -0.01 -0.04 2.99 1.92 2qov11 LYS 37 HE3 -0.38 0.03 -0.05 -0.04 2.99 2.56 2qov11 PHE 38 H 0.40 0.23 0.10 -0.55 8.34 8.52 2qov11 PHE 38 HA -0.07 0.17 0.81 -0.75 4.62 4.78 2qov11 PHE 38 HB2 -0.79 0.10 -0.23 -0.04 3.15 2.19 2qov11 PHE 38 HB3 0.02 -0.01 -0.01 -0.04 3.06 3.01 2qov11 PHE 38 HD2 0.10 0.05 -0.32 -0.04 7.28 7.07 2qov11 PHE 38 HE2 0.08 -0.02 -0.35 -0.04 7.38 7.05 2qov11 PHE 38 HZ 0.05 0.06 -0.08 -0.04 7.32 7.31 2qov11 ASP 39 H -0.17 0.56 0.16 -0.55 8.40 8.40 2qov11 ASP 39 HA -0.01 0.28 0.93 -0.75 4.63 5.07 2qov11 ASP 39 HB2 0.08 0.07 -0.04 -0.04 2.71 2.78 2qov11 ASP 39 HB3 -0.07 -0.01 0.22 -0.04 2.70 2.80 2qov11 PRO 40 HA -0.54 0.08 0.39 -0.51 4.44 3.86 2qov11 PRO 40 HB2 -0.40 0.01 0.06 -0.04 2.28 1.91 2qov11 PRO 40 HB3 -0.15 0.08 0.07 -0.04 2.02 1.98 2qov11 PRO 40 HG2 -0.30 0.09 0.07 -0.04 2.03 1.85 2qov11 PRO 40 HG3 -0.23 0.05 0.01 -0.04 2.03 1.82 2qov11 PRO 40 HD2 -1.04 0.10 0.21 -0.04 3.68 2.91 2qov11 PRO 40 HD3 -0.59 0.43 -0.16 -0.04 3.65 3.29 2qov11 VAL 41 H -0.38 0.09 -0.25 -0.55 8.24 7.15 2qov11 VAL 41 HA -0.11 0.11 0.37 -0.75 4.13 3.74 2qov11 VAL 41 HB -0.08 -0.06 0.03 -0.04 2.12 1.97 2qov11 VAL 41 HG13 -0.03 0.01 0.00 -0.04 0.97 0.90 2qov11 VAL 41 HG23 -0.16 -0.00 0.07 -0.04 0.95 0.81 2qov11 VAL 42 H -0.14 0.34 -0.21 -0.55 8.24 7.68 2qov11 VAL 42 HA -0.01 0.21 0.85 -0.75 4.13 4.42 2qov11 VAL 42 HB -0.02 -0.01 0.05 -0.04 2.12 2.10 2qov11 VAL 42 HG13 0.01 0.01 0.06 -0.04 0.97 1.00 2qov11 VAL 42 HG23 -0.03 -0.03 -0.06 -0.04 0.95 0.79 2qov11 ARG 43 H -0.13 0.14 -0.13 -0.55 8.46 7.80 2qov11 ARG 43 HA 0.37 -0.06 0.25 -0.75 4.34 4.14 2qov11 ARG 43 HB2 0.09 0.06 -0.43 -0.04 1.90 1.57 2qov11 ARG 43 HB3 0.16 -0.03 0.26 -0.04 1.80 2.15 2qov11 ARG 43 HG2 0.23 -0.06 0.05 -0.04 1.67 1.84 2qov11 ARG 43 HG3 0.14 0.13 0.07 -0.04 1.67 1.97 2qov11 ARG 43 HD2 0.07 -0.02 0.00 -0.04 3.22 3.23 2qov11 ARG 43 HD3 0.07 -0.04 0.00 -0.04 3.22 3.21 2qov11 GLN 44 H 0.15 0.17 -0.15 -0.55 8.47 8.09 2qov11 GLN 44 HA 0.32 0.19 0.72 -0.75 4.36 4.83 2qov11 GLN 44 HB2 0.10 -0.10 -0.12 -0.04 2.15 1.99 2qov11 GLN 44 HB3 0.14 -0.03 -0.09 -0.04 2.02 1.99 2qov11 GLN 44 HG2 0.11 0.30 -0.45 -0.04 2.40 2.32 2qov11 GLN 44 HG3 0.07 -0.06 -0.08 -0.04 2.39 2.28 2qov11 GLN 44 HE21 0.05 -0.02 0.02 -0.04 6.97 6.99 2qov11 GLN 44 HE22 0.05 -0.04 -0.01 -0.04 7.69 7.66 2qov11 HIS 45 H 0.35 0.21 0.05 -0.55 8.41 8.47 2qov11 HIS 45 HA 0.37 0.18 0.82 -0.75 4.63 5.25 2qov11 HIS 45 HB2 0.10 -0.07 0.18 -0.04 3.26 3.43 2qov11 HIS 45 HB3 0.12 0.04 0.19 -0.04 3.20 3.50 2qov11 HIS 45 HD2 0.01 -0.13 -0.22 -0.04 6.97 6.59 2qov11 HIS 45 HE1 -0.01 -0.02 -0.09 -0.04 7.75 7.58 2qov11 VAL 46 H 0.11 0.20 -0.17 -0.55 8.24 7.83 2qov11 VAL 46 HA 0.05 0.15 0.56 -0.75 4.13 4.14 2qov11 VAL 46 HB -0.00 -0.01 -0.04 -0.04 2.12 2.03 2qov11 VAL 46 HG13 -0.23 0.03 -0.16 -0.04 0.97 0.57 2qov11 VAL 46 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.88 2qov11 ILE 47 H -0.02 0.11 0.12 -0.55 8.25 7.92 2qov11 ILE 47 HA 0.07 0.06 0.45 -0.75 4.18 4.00 2qov11 ILE 47 HB -0.02 -0.02 0.03 -0.04 1.89 1.85 2qov11 ILE 47 HG12 0.02 0.06 -0.01 -0.04 1.49 1.52 2qov11 ILE 47 HG13 0.04 0.08 0.00 -0.04 1.21 1.29 2qov11 ILE 47 HG23 0.04 0.03 -0.10 -0.04 0.93 0.86 2qov11 ILE 47 HD13 0.01 -0.02 0.07 -0.04 0.88 0.89 2qov11 TYR 48 H 0.16 -0.09 0.32 -0.55 8.29 8.13 2qov11 TYR 48 HA 0.04 0.35 1.03 -0.75 4.56 5.23 2qov11 TYR 48 HB2 0.05 -0.21 0.13 -0.04 3.06 2.99 2qov11 TYR 48 HB3 0.07 0.16 -0.08 -0.04 2.98 3.09 2qov11 TYR 48 HD2 0.08 -0.45 -0.44 -0.04 7.15 6.29 2qov11 TYR 48 HE2 0.01 -0.03 -0.35 -0.04 6.85 6.44 2qov11 LYS 49 H 0.09 0.45 0.21 -0.55 8.42 8.61 2qov11 LYS 49 HA 0.07 0.25 1.02 -0.75 4.32 4.91 2qov11 LYS 49 HB2 0.03 -0.06 -0.02 -0.04 1.87 1.78 2qov11 LYS 49 HB3 0.03 0.05 0.10 -0.04 1.79 1.93 2qov11 LYS 49 HG2 0.03 -0.44 0.16 -0.04 1.46 1.16 2qov11 LYS 49 HG3 0.03 0.10 0.01 -0.04 1.46 1.56 2qov11 LYS 49 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2qov11 LYS 49 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 2qov11 LYS 49 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 2qov11 LYS 49 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 2qov11 GLU 50 H 0.03 0.05 0.10 -0.55 8.60 8.24 2qov11 GLU 50 HA 0.02 -0.10 0.43 -0.75 4.29 3.89 2qov11 GLU 50 HB2 0.02 -0.05 0.02 -0.04 2.09 2.04 2qov11 GLU 50 HB3 0.05 -0.04 0.11 -0.04 1.99 2.07 2qov11 GLU 50 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.27 2qov11 GLU 50 HG3 0.02 0.34 0.04 -0.04 2.34 2.70 2qov11 ALA 51 H 0.02 0.03 -0.02 -0.55 8.40 7.88 2qov11 ALA 51 HA 0.02 -0.05 0.38 -0.75 4.34 3.95 2qov11 ALA 51 HB3 0.03 0.12 -0.00 -0.04 1.41 1.52 2qov11 LYS 52 H 0.01 0.13 0.03 -0.55 8.42 8.03 2qov11 LYS 52 HA 0.01 0.13 0.16 -0.75 4.32 3.86 2qov11 LYS 52 HB2 0.01 -0.05 0.06 -0.04 1.87 1.84 2qov11 LYS 52 HB3 0.01 0.02 0.06 -0.04 1.79 1.84 2qov11 LYS 52 HG2 0.00 0.06 0.04 -0.04 1.46 1.52 2qov11 LYS 52 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 2qov11 LYS 52 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2qov11 LYS 52 HD3 0.00 0.03 0.00 -0.04 1.68 1.67 2qov11 LYS 52 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 2qov11 LYS 52 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95